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CHEMBLOCK-ZINC04607010

MMsINC code: MMs00561593

Type: Neutral
Formula: C17H16ClN5O2S
SMILES:   Clc1ccccc1N1C(=O)\C(=C\NCCCn2ccnc2)\C(=O)NC1=S
InChI:   InChI=1/C17H16ClN5O2S/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,19H,3,6,8H2,(H,21,24,26)/b12-10-

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Potential Energy
Epot(MMFF94)=68.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.867 g/mol  logS: -4.77667  SlogP: 2.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062421  Sterimol/B1: 2.43323  Sterimol/B2: 3.1267  Sterimol/B3: 5.95907
  Sterimol/B4: 8.82138  Sterimol/L: 16.5376 
 
 Surface and Volume Properties
  Accessible surface: 631.86  Positive charged surface: 359.049  Negative charged surface: 272.811  Volume: 338.125
  Hydrophobic surface: 440.854  Hydrophilic surface: 191.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00561594
CHEMBLOCK-ZINC04607010