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CHEMBRIDGE-ZINC04725393

 MMsINC code: MMs00780574
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S1C=2N(N=C1CCCC)C(=N)\C(=C/c1oc(cc1)-c1ccccc1)\C(=O)N=2
InChI:   InChI=1/C20H18N4O2S/c1-2-3-9-17-23-24-18(21)15(19(25)22-20(24)27-17)12-14-10-11-16(26-14)13-7-5-4-6-8-13/h4-8,10-12,21H,2-3,9H2,1H3/b15-12-,21-18-

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Potential Energy
Epot(MMFF94)=84.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -7.74071  SlogP: 4.75597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246553  Sterimol/B1: 2.32037  Sterimol/B2: 4.46777  Sterimol/B3: 4.9121
  Sterimol/B4: 5.53848  Sterimol/L: 20.7277 
 
 Surface and Volume Properties
  Accessible surface: 649.934  Positive charged surface: 370.192  Negative charged surface: 279.742  Volume: 352.125
  Hydrophobic surface: 460.047  Hydrophilic surface: 189.887
 
 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.