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NCID-ZINC05541440

 MMsINC code: MMs02472016
Type: Neutral
Formula: C17H23N5O7S
SMILES:   S(C(C(n1c2N=C(NC(=O)c2nc1)NC(=O)C)C(OCC)=O)C(OCC)=O)CCO
InChI:   InChI=1/C17H23N5O7S/c1-4-28-15(26)11(12(30-7-6-23)16(27)29-5-2)22-8-18-10-13(22)20-17(19-9(3)24)21-14(10)25/h8,11-12,23H,4-7H2,1-3H3,(H2,19,20,21,24,25)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.465 g/mol  logS: -3.64985  SlogP: -0.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328351  Sterimol/B1: 2.17541  Sterimol/B2: 2.28178  Sterimol/B3: 8.98713
  Sterimol/B4: 9.8095  Sterimol/L: 15.7275 
 
 Surface and Volume Properties
  Accessible surface: 721.794  Positive charged surface: 509.043  Negative charged surface: 212.751  Volume: 378.75
  Hydrophobic surface: 417.088  Hydrophilic surface: 304.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.