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ENAMINE-ZINC02637774

 MMsINC code: MMs01266816
Type: Neutral
Formula: C17H17N5O2S2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC(=O)N)C)n1Cc1ccccc1
InChI:   InChI=1/C17H17N5O2S2/c1-11(15(23)19-16(18)24)26-17-21-20-14(13-8-5-9-25-13)22(17)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H3,18,19,23,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.3541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.488 g/mol  logS: -6.41094  SlogP: 2.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623516  Sterimol/B1: 2.00599  Sterimol/B2: 4.44878  Sterimol/B3: 5.39839
  Sterimol/B4: 6.71403  Sterimol/L: 17.9997 
 
 Surface and Volume Properties
  Accessible surface: 616.101  Positive charged surface: 328.719  Negative charged surface: 287.382  Volume: 340.625
  Hydrophobic surface: 383.144  Hydrophilic surface: 232.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.