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IFLAB-ZINC04337305

 MMsINC code: MMs02042972
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NCC1OCCN1C(=O)c1sccc1
InChI:   InChI=1/C18H18ClN3O4S/c19-13-5-3-12(4-6-13)10-20-16(23)17(24)21-11-15-22(7-8-26-15)18(25)14-2-1-9-27-14/h1-6,9,15H,7-8,10-11H2,(H,20,23)(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -4.25123  SlogP: 1.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700101  Sterimol/B1: 2.4956  Sterimol/B2: 3.66599  Sterimol/B3: 3.91668
  Sterimol/B4: 8.45724  Sterimol/L: 18.5074 
 
 Surface and Volume Properties
  Accessible surface: 661.739  Positive charged surface: 350.045  Negative charged surface: 311.694  Volume: 354.5
  Hydrophobic surface: 525.146  Hydrophilic surface: 136.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.