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CHEMDIV-ZINC02913056

 MMsINC code: MMs00889758
Type: Neutral
Formula: C29H28ClN5O4S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2cc(nc3c2cc(S(=O)(=O)N2CCOCC2)cc3)-c2
ncccc2)ccc1
InChI:   InChI=1/C29H28ClN5O4S/c30-21-4-3-5-22(18-21)33-10-12-34(13-11-33)29(36)25-20-28(27-6-1-2-9-31-27)32-26-8-7-23(19-24(25)26)40(37,38)35-14-16-39-17-15-35/h1-9,18-20H,10-17H2

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Potential Energy
Epot(MMFF94)=202.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.093 g/mol  logS: -5.92932  SlogP: 3.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102342  Sterimol/B1: 2.37824  Sterimol/B2: 3.97048  Sterimol/B3: 5.02233
  Sterimol/B4: 15.7311  Sterimol/L: 18.8712 
 
 Surface and Volume Properties
  Accessible surface: 850.3  Positive charged surface: 526.55  Negative charged surface: 319.274  Volume: 510.375
  Hydrophobic surface: 719.528  Hydrophilic surface: 130.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.