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ENAMINE-ZINC03334916

 MMsINC code: MMs01379169
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1c(C(=O)NC)c(nc1NC(C)c1ccccc1)C
InChI:   InChI=1/C14H17N3OS/c1-9(11-7-5-4-6-8-11)16-14-17-10(2)12(19-14)13(18)15-3/h4-9H,1-3H3,(H,15,18)(H,16,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -3.36026  SlogP: 3.07972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576108  Sterimol/B1: 2.30407  Sterimol/B2: 2.96001  Sterimol/B3: 4.30271
  Sterimol/B4: 7.32274  Sterimol/L: 16.1405 
 
 Surface and Volume Properties
  Accessible surface: 526.155  Positive charged surface: 337.553  Negative charged surface: 188.602  Volume: 267.75
  Hydrophobic surface: 424.915  Hydrophilic surface: 101.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.