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IFLAB-ZINC04139216

 MMsINC code: MMs02021469
Type: Neutral
Formula: C20H24ClN3O3S
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NC(C(N1CCOCC1)c1sccc1)C
InChI:   InChI=1/C20H24ClN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.949 g/mol  logS: -4.52902  SlogP: 2.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556825  Sterimol/B1: 2.01294  Sterimol/B2: 5.00972  Sterimol/B3: 5.53543
  Sterimol/B4: 6.6611  Sterimol/L: 20.2805 
 
 Surface and Volume Properties
  Accessible surface: 691.098  Positive charged surface: 403.235  Negative charged surface: 287.863  Volume: 384.75
  Hydrophobic surface: 569.612  Hydrophilic surface: 121.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02021470
IFLAB-ZINC04139216