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CHEMSTAR-ZINC04091128

 MMsINC code: MMs01101782
Type: Neutral
Formula: C28H21ClN4OS2
SMILES:   Clc1cc2N(C)/C(/Sc2cc1)=C/1\S\C(=N\c2c3c(nccc3)ccc2)\N(CCc2cc
ccc2)C\1=O
InChI:   InChI=1/C28H21ClN4OS2/c1-32-23-17-19(29)12-13-24(23)35-27(32)25-26(34)33(16-14-18-7-3-2-4-8-18)28(36-25)31-22-11-5-10-21-20(22)9-6-15-30-21/h2-13,15,17H,14,16H2,1H3/b27-25-,31-28-

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Potential Energy
Epot(MMFF94)=153.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.088 g/mol  logS: -8.70539  SlogP: 7.10497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366334  Sterimol/B1: 3.16485  Sterimol/B2: 3.72329  Sterimol/B3: 6.77116
  Sterimol/B4: 9.12487  Sterimol/L: 19.4578 
 
 Surface and Volume Properties
  Accessible surface: 787.702  Positive charged surface: 413.545  Negative charged surface: 368.576  Volume: 473
  Hydrophobic surface: 675.867  Hydrophilic surface: 111.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.