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MAYBRIDGE-ZINC01034457

 MMsINC code: MMs02150831
Type: Neutral
Formula: C15H17ClN2O3S2
SMILES:   Clc1cc2c(sc(S(=O)(=O)NC3CCCCNC3=O)c2C)cc1
InChI:   InChI=1/C15H17ClN2O3S2/c1-9-11-8-10(16)5-6-13(11)22-15(9)23(20,21)18-12-4-2-3-7-17-14(12)19/h5-6,8,12,18H,2-4,7H2,1H3,(H,17,19)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.897 g/mol  logS: -4.85603  SlogP: 2.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098199  Sterimol/B1: 2.17169  Sterimol/B2: 3.6861  Sterimol/B3: 4.05444
  Sterimol/B4: 7.27013  Sterimol/L: 15.9172 
 
 Surface and Volume Properties
  Accessible surface: 532.195  Positive charged surface: 274.536  Negative charged surface: 252.248  Volume: 303.875
  Hydrophobic surface: 426.542  Hydrophilic surface: 105.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.