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CHEMDIV-ZINC04881687

 MMsINC code: MMs00960444
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C21H21ClN2OS/c1-13-6-2-4-8-16(13)24-21(25)15-12-18(19-10-11-20(22)26-19)23-17-9-5-3-7-14(15)17/h3,5,7,9-13,16H,2,4,6,8H2,1H3,(H,24,25)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=72.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -6.85574  SlogP: 5.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112173  Sterimol/B1: 2.02354  Sterimol/B2: 6.71699  Sterimol/B3: 6.82983
  Sterimol/B4: 8.46857  Sterimol/L: 13.702 
 
 Surface and Volume Properties
  Accessible surface: 622.243  Positive charged surface: 324.551  Negative charged surface: 292.514  Volume: 359.625
  Hydrophobic surface: 564.924  Hydrophilic surface: 57.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.