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ENAMINE-ZINC03453523

 MMsINC code: MMs01452295
Type: Neutral
Formula: C21H23ClN4S
SMILES:   Clc1ccccc1N1CCN(CC1)c1ncnc2sc3CC(CCc3c12)C
InChI:   InChI=1/C21H23ClN4S/c1-14-6-7-15-18(12-14)27-21-19(15)20(23-13-24-21)26-10-8-25(9-11-26)17-5-3-2-4-16(17)22/h2-5,13-14H,6-12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=182.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -7.00025  SlogP: 4.79604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574196  Sterimol/B1: 2.31504  Sterimol/B2: 3.48844  Sterimol/B3: 3.68503
  Sterimol/B4: 10.2976  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 630.612  Positive charged surface: 398.793  Negative charged surface: 227.903  Volume: 373.75
  Hydrophobic surface: 523.941  Hydrophilic surface: 106.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.