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KEYORGANICS-ZINC01388720

 MMsINC code: MMs02098143
Type: Neutral
Formula: C19H22ClF3N4O3S
SMILES:   Clc1cc(cnc1N(N(S(=O)(=O)C)CC1ON(C)C(C1)c1ccccc1)C)C(F)(F)F
InChI:   InChI=1/C19H22ClF3N4O3S/c1-25(18-16(20)9-14(11-24-18)19(21,22)23)27(31(3,28)29)12-15-10-17(26(2)30-15)13-7-5-4-6-8-13/h4-9,11,15,17H,10,12H2,1-3H3/t15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=170.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.923 g/mol  logS: -3.76772  SlogP: 4.1506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20385  Sterimol/B1: 2.96339  Sterimol/B2: 4.47005  Sterimol/B3: 6.24884
  Sterimol/B4: 7.75659  Sterimol/L: 15.2828 
 
 Surface and Volume Properties
  Accessible surface: 639.976  Positive charged surface: 336.328  Negative charged surface: 303.648  Volume: 393.5
  Hydrophobic surface: 481.351  Hydrophilic surface: 158.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.