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ENAMINE-ZINC01004564

 MMsINC code: MMs01237313
Type: Neutral
Formula: C22H17N5O2S
SMILES:   s1c2cc(N\N=C(/C(=O)c3ccccc3)\C(=O)Nc3cccnc3)ccc2nc1C
InChI:   InChI=1/C22H17N5O2S/c1-14-24-18-10-9-16(12-19(18)30-14)26-27-20(21(28)15-6-3-2-4-7-15)22(29)25-17-8-5-11-23-13-17/h2-13,26H,1H3,(H,25,29)/b27-20+

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Potential Energy
Epot(MMFF94)=129.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.477 g/mol  logS: -5.05275  SlogP: 4.28922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598098  Sterimol/B1: 3.80825  Sterimol/B2: 4.55159  Sterimol/B3: 4.91631
  Sterimol/B4: 9.22374  Sterimol/L: 18.8924 
 
 Surface and Volume Properties
  Accessible surface: 696.893  Positive charged surface: 387.495  Negative charged surface: 309.398  Volume: 377.625
  Hydrophobic surface: 585.889  Hydrophilic surface: 111.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.