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IBS-ZINC02420883

 MMsINC code: MMs01858409
Type: Neutral
Formula: C21H19ClN6OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)N2CCN(CC2)c2ncccn2)C)cc1
InChI:   InChI=1/C21H19ClN6OS/c1-14-17-13-18(30-20(17)28(25-14)16-5-3-15(22)4-6-16)19(29)26-9-11-27(12-10-26)21-23-7-2-8-24-21/h2-8,13H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=163.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.943 g/mol  logS: -6.41965  SlogP: 3.80122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104419  Sterimol/B1: 2.21219  Sterimol/B2: 2.38563  Sterimol/B3: 6.32343
  Sterimol/B4: 10.4886  Sterimol/L: 17.8996 
 
 Surface and Volume Properties
  Accessible surface: 694.111  Positive charged surface: 408.25  Negative charged surface: 281.031  Volume: 388.75
  Hydrophobic surface: 615.642  Hydrophilic surface: 78.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.