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CHEMDIV-ZINC04034841

 MMsINC code: MMs00923403
Type: Ionized
Formula: C19H25ClN3O2S+
SMILES:   Clc1cc2N(C)C(=O)C=C(SCC(=O)NCC3[NH+](CCC3)CC)c2cc1
InChI:   InChI=1/C19H24ClN3O2S/c1-3-23-8-4-5-14(23)11-21-18(24)12-26-17-10-19(25)22(2)16-9-13(20)6-7-15(16)17/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,21,24)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.947 g/mol  logS: -4.82658  SlogP: 1.5739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349921  Sterimol/B1: 2.85306  Sterimol/B2: 4.20125  Sterimol/B3: 4.70433
  Sterimol/B4: 6.76951  Sterimol/L: 18.9551 
 
 Surface and Volume Properties
  Accessible surface: 664.949  Positive charged surface: 428.286  Negative charged surface: 236.662  Volume: 374.875
  Hydrophobic surface: 515.574  Hydrophilic surface: 149.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00923402
CHEMDIV-ZINC04034841