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NCID-ZINC01658295

 MMsINC code: MMs02296216
Type: Neutral
Formula: C21H22N4O2S2
SMILES:   S(C(C(=O)Nc1oc(nn1)-c1ccccc1)c1ccccc1)C(=S)N(CC)CC
InChI:   InChI=1/C21H22N4O2S2/c1-3-25(4-2)21(28)29-17(15-11-7-5-8-12-15)18(26)22-20-24-23-19(27-20)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3,(H,22,24,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=125.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -9.16438  SlogP: 4.8718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501359  Sterimol/B1: 3.77083  Sterimol/B2: 4.57798  Sterimol/B3: 5.99636
  Sterimol/B4: 6.35038  Sterimol/L: 20.7043 
 
 Surface and Volume Properties
  Accessible surface: 698.274  Positive charged surface: 405.824  Negative charged surface: 292.449  Volume: 395
  Hydrophobic surface: 503.451  Hydrophilic surface: 194.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.