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IFLAB-ZINC00955636

 MMsINC code: MMs01982213
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1ccccc1NC(=O)CN1C=Nc2scc(c2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H16ClN3O2S/c1-13-6-8-14(9-7-13)15-11-28-20-19(15)21(27)25(12-23-20)10-18(26)24-17-5-3-2-4-16(17)22/h2-9,11-12H,10H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=88.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -7.57777  SlogP: 5.13122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882717  Sterimol/B1: 2.12712  Sterimol/B2: 4.14011  Sterimol/B3: 4.46368
  Sterimol/B4: 9.98592  Sterimol/L: 15.8693 
 
 Surface and Volume Properties
  Accessible surface: 649.586  Positive charged surface: 325.805  Negative charged surface: 323.781  Volume: 362.625
  Hydrophobic surface: 561.123  Hydrophilic surface: 88.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.