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CHEMDIV-ZINC05066788

 MMsINC code: MMs00986347
Type: Neutral
Formula: C19H24ClN3O2S
SMILES:   Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCC2N(CCC2)CC)cc1
InChI:   InChI=1/C19H24ClN3O2S/c1-3-23-8-4-5-14(23)11-21-18(24)12-26-17-10-19(25)22(2)16-7-6-13(20)9-15(16)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.939 g/mol  logS: -4.85097  SlogP: 2.991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286422  Sterimol/B1: 2.46182  Sterimol/B2: 4.6025  Sterimol/B3: 4.8684
  Sterimol/B4: 6.50273  Sterimol/L: 19.3284 
 
 Surface and Volume Properties
  Accessible surface: 665.159  Positive charged surface: 422.567  Negative charged surface: 242.593  Volume: 364
  Hydrophobic surface: 529.432  Hydrophilic surface: 135.727
 
 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


MMs00986348
CHEMDIV-ZINC05066788