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KEYORGANICS-ZINC01388837

 MMsINC code: MMs02098243
Type: Neutral
Formula: C15H15ClF3N5O2S
SMILES:   Clc1cc(cnc1Sc1ncc(n1C)C(=O)NN1CCOCC1)C(F)(F)F
InChI:   InChI=1/C15H15ClF3N5O2S/c1-23-11(12(25)22-24-2-4-26-5-3-24)8-21-14(23)27-13-10(16)6-9(7-20-13)15(17,18)19/h6-8H,2-5H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=97.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.831 g/mol  logS: -4.53747  SlogP: 3.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346374  Sterimol/B1: 2.05205  Sterimol/B2: 3.50038  Sterimol/B3: 3.64113
  Sterimol/B4: 8.14019  Sterimol/L: 18.1423 
 
 Surface and Volume Properties
  Accessible surface: 629.072  Positive charged surface: 384.89  Negative charged surface: 244.182  Volume: 332.5
  Hydrophobic surface: 451.358  Hydrophilic surface: 177.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.