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NCID-ZINC04764698

 MMsINC code: MMs02401596
Type: Neutral
Formula: C18H25N3O6S
SMILES:   S(CCC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(OC)=O)C
InChI:   InChI=1/C18H25N3O6S/c1-26-17(24)14(8-9-28-2)21-16(23)11-19-15(22)10-20-18(25)27-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,22)(H,20,25)(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.479 g/mol  logS: -3.55479  SlogP: 0.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02355  Sterimol/B1: 2.10813  Sterimol/B2: 3.41819  Sterimol/B3: 3.85898
  Sterimol/B4: 10.6654  Sterimol/L: 22.1805 
 
 Surface and Volume Properties
  Accessible surface: 771.36  Positive charged surface: 506.742  Negative charged surface: 264.618  Volume: 380.625
  Hydrophobic surface: 529.19  Hydrophilic surface: 242.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.