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NCID-ZINC01694483

 MMsINC code: MMs02325671
Type: Neutral
Formula: C19H22N4OS4
SMILES:   s1c2cc(N3C(=CC(NC3=S)(C)C)C)ccc2nc1SC(=S)N1CCOCC1
InChI:   InChI=1/C19H22N4OS4/c1-12-11-19(2,3)21-16(25)23(12)13-4-5-14-15(10-13)27-17(20-14)28-18(26)22-6-8-24-9-7-22/h4-5,10-11H,6-9H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=120.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.676 g/mol  logS: -8.35194  SlogP: 4.3824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456898  Sterimol/B1: 2.48017  Sterimol/B2: 2.97033  Sterimol/B3: 4.96283
  Sterimol/B4: 6.89024  Sterimol/L: 19.9141 
 
 Surface and Volume Properties
  Accessible surface: 687.384  Positive charged surface: 407.365  Negative charged surface: 280.019  Volume: 399.25
  Hydrophobic surface: 488.467  Hydrophilic surface: 198.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.