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IBS-ZINC02324623

 MMsINC code: MMs01832565
Type: Neutral
Formula: C19H18ClN5O3S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N\N=C/c2ccc(O)cc2O)n1CC
InChI:   InChI=1/C19H18ClN5O3S/c1-2-25-18(12-3-6-14(20)7-4-12)23-24-19(25)29-11-17(28)22-21-10-13-5-8-15(26)9-16(13)27/h3-10,26-27H,2,11H2,1H3,(H,22,28)/b21-10-

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Potential Energy
Epot(MMFF94)=137.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.904 g/mol  logS: -6.7035  SlogP: 3.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150768  Sterimol/B1: 2.35457  Sterimol/B2: 2.71449  Sterimol/B3: 3.42743
  Sterimol/B4: 8.04806  Sterimol/L: 21.1155 
 
 Surface and Volume Properties
  Accessible surface: 690.198  Positive charged surface: 366.622  Negative charged surface: 323.576  Volume: 373.5
  Hydrophobic surface: 427.762  Hydrophilic surface: 262.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.