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CHEMDIV-ZINC05005143

 MMsINC code: MMs00977825
Type: Neutral
Formula: C18H23ClN4O3S
SMILES:   Clc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2c(n[nH]c2C)C)C1
InChI:   InChI=1/C18H23ClN4O3S/c1-12-17(13(2)22-21-12)27(25,26)23-9-5-7-15(11-23)18(24)20-10-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,20,24)(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=46.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.926 g/mol  logS: -3.34488  SlogP: 2.66344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131325  Sterimol/B1: 2.3402  Sterimol/B2: 3.01304  Sterimol/B3: 5.47344
  Sterimol/B4: 7.47441  Sterimol/L: 16.3265 
 
 Surface and Volume Properties
  Accessible surface: 626.829  Positive charged surface: 355.264  Negative charged surface: 271.565  Volume: 363.375
  Hydrophobic surface: 480.298  Hydrophilic surface: 146.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.