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CHEMBRIDGE-ZINC02856243

 MMsINC code: MMs00727615
Type: Neutral
Formula: C19H16ClF2N5O2S
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2C)CNC(=O)c2ccccc2F)ccc1F
InChI:   InChI=1/C19H16ClF2N5O2S/c1-27-16(9-23-18(29)12-4-2-3-5-14(12)21)25-26-19(27)30-10-17(28)24-11-6-7-15(22)13(20)8-11/h2-8H,9-10H2,1H3,(H,23,29)(H,24,28)

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Potential Energy
Epot(MMFF94)=74.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.885 g/mol  logS: -6.56706  SlogP: 4.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326282  Sterimol/B1: 2.19511  Sterimol/B2: 2.56185  Sterimol/B3: 5.24199
  Sterimol/B4: 7.22334  Sterimol/L: 22.5969 
 
 Surface and Volume Properties
  Accessible surface: 707.344  Positive charged surface: 358.606  Negative charged surface: 348.738  Volume: 376.625
  Hydrophobic surface: 545.994  Hydrophilic surface: 161.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.