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ASINEX-ZINC04230923

 MMsINC code: MMs00320439
Type: Neutral
Formula: C17H17ClN6O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)NNC(=O)C(C)C)cc1
InChI:   InChI=1/C17H17ClN6O2S/c1-10(2)16(26)23-22-14(25)8-27-17-13-7-21-24(15(13)19-9-20-17)12-5-3-11(18)4-6-12/h3-7,9-10H,8H2,1-2H3,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=95.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.882 g/mol  logS: -5.98774  SlogP: 2.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00942938  Sterimol/B1: 2.50627  Sterimol/B2: 3.13911  Sterimol/B3: 3.48623
  Sterimol/B4: 5.59712  Sterimol/L: 23.6473 
 
 Surface and Volume Properties
  Accessible surface: 678.688  Positive charged surface: 388.146  Negative charged surface: 284.859  Volume: 351.75
  Hydrophobic surface: 448.079  Hydrophilic surface: 230.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.