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PUBCHEM-ZINC03873087

 MMsINC code: MMs03081719
Type: Neutral
Formula: C21H23N3O7S
SMILES:   S1C2N(C(C(OCC=3OC(OC=3C)=O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1cccc
c1
InChI:   InChI=1/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14+,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.495 g/mol  logS: -5.44036  SlogP: 1.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091193  Sterimol/B1: 4.22703  Sterimol/B2: 4.82846  Sterimol/B3: 6.01552
  Sterimol/B4: 6.18692  Sterimol/L: 17.3827 
 
 Surface and Volume Properties
  Accessible surface: 707.272  Positive charged surface: 340.402  Negative charged surface: 333.604  Volume: 401.75
  Hydrophobic surface: 386.871  Hydrophilic surface: 320.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.