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ENAMINE-ZINC00233978

 MMsINC code: MMs01227267
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c(C)c(nc1NC(=O)c1ccncc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C18H17N3O2S/c1-3-23-15-6-4-13(5-7-15)16-12(2)24-18(20-16)21-17(22)14-8-10-19-11-9-14/h4-11H,3H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.65426  SlogP: 4.16452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127658  Sterimol/B1: 2.66297  Sterimol/B2: 3.21076  Sterimol/B3: 3.56171
  Sterimol/B4: 6.64995  Sterimol/L: 20.5573 
 
 Surface and Volume Properties
  Accessible surface: 607.828  Positive charged surface: 385.199  Negative charged surface: 222.629  Volume: 316.625
  Hydrophobic surface: 496.757  Hydrophilic surface: 111.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.