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ENAMINE-ZINC03410755

 MMsINC code: MMs01425561
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc2N=C(SCC(=O)NC(CC)C)N(C(=O)c2cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H22ClN3O2S/c1-4-14(3)23-19(26)12-28-21-24-18-11-15(22)7-10-17(18)20(27)25(21)16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -7.19413  SlogP: 4.94422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741143  Sterimol/B1: 2.0467  Sterimol/B2: 5.56421  Sterimol/B3: 7.42881
  Sterimol/B4: 8.81666  Sterimol/L: 15.2245 
 
 Surface and Volume Properties
  Accessible surface: 705.812  Positive charged surface: 403.143  Negative charged surface: 302.669  Volume: 385.875
  Hydrophobic surface: 567.145  Hydrophilic surface: 138.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.