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ENAMINE-ZINC05179997

 MMsINC code: MMs01595223
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1[nH]nc(n1)-c1ccc(cc1)CC
InChI:   InChI=1/C18H20N4O2S/c1-3-13-6-8-14(9-7-13)16-20-18(22-21-16)25-12(2)17(23)19-11-15-5-4-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,19,23)(H,20,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -7.30057  SlogP: 3.69047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385565  Sterimol/B1: 2.61582  Sterimol/B2: 2.99984  Sterimol/B3: 4.41179
  Sterimol/B4: 8.9363  Sterimol/L: 17.5323 
 
 Surface and Volume Properties
  Accessible surface: 653.458  Positive charged surface: 376.815  Negative charged surface: 276.644  Volume: 340
  Hydrophobic surface: 442.016  Hydrophilic surface: 211.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.