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CHEMBRIDGE-ZINC00784050

 MMsINC code: MMs00644527
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1c(nnc1SC(C(=O)NC(c1ccccc1)c1ccccc1)C)N
InChI:   InChI=1/C18H18N4OS2/c1-12(24-18-22-21-17(19)25-18)16(23)20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H2,19,21)(H,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.70269  SlogP: 3.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914982  Sterimol/B1: 3.19577  Sterimol/B2: 4.57918  Sterimol/B3: 4.75586
  Sterimol/B4: 6.90375  Sterimol/L: 16.9178 
 
 Surface and Volume Properties
  Accessible surface: 620.485  Positive charged surface: 317.278  Negative charged surface: 303.207  Volume: 341.875
  Hydrophobic surface: 419.86  Hydrophilic surface: 200.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.