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IFLAB-ZINC00189355

 MMsINC code: MMs01976911
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2c(nc1NC(=O)c1ccc(N(C)C)cc1)c(OC)ccc2
InChI:   InChI=1/C17H17N3O2S/c1-20(2)12-9-7-11(8-10-12)16(21)19-17-18-15-13(22-3)5-4-6-14(15)23-17/h4-10H,1-3H3,(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.61951  SlogP: 3.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00446754  Sterimol/B1: 2.51315  Sterimol/B2: 2.51433  Sterimol/B3: 4.19693
  Sterimol/B4: 5.7018  Sterimol/L: 18.2214 
 
 Surface and Volume Properties
  Accessible surface: 580.841  Positive charged surface: 397.684  Negative charged surface: 183.157  Volume: 306.375
  Hydrophobic surface: 495.649  Hydrophilic surface: 85.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.