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NCID-ZINC03873399

 MMsINC code: MMs02381587
Type: Neutral
Formula: C23H23Cl2N3O4S
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)CSc1ccc(NC(OCC)=O)cc1)Cn1ccnc1
InChI:   InChI=1/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)/t18-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=95.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.426 g/mol  logS: -7.03153  SlogP: 6.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359814  Sterimol/B1: 3.13117  Sterimol/B2: 4.62969  Sterimol/B3: 4.7882
  Sterimol/B4: 6.2866  Sterimol/L: 22.7993 
 
 Surface and Volume Properties
  Accessible surface: 768.464  Positive charged surface: 438.377  Negative charged surface: 330.087  Volume: 441.875
  Hydrophobic surface: 622.354  Hydrophilic surface: 146.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.