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NCID-ZINC01635198

 MMsINC code: MMs02278990
Type: Neutral
Formula: C23H21ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)N(C(=S)N1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C23H21ClN4OS/c24-19-11-9-18(10-12-19)22(29)28(20-6-2-1-3-7-20)23(30)27-16-14-26(15-17-27)21-8-4-5-13-25-21/h1-13H,14-17H2

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Potential Energy
Epot(MMFF94)=295.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.967 g/mol  logS: -6.50132  SlogP: 4.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104512  Sterimol/B1: 2.55956  Sterimol/B2: 3.58246  Sterimol/B3: 4.93447
  Sterimol/B4: 8.8889  Sterimol/L: 18.7694 
 
 Surface and Volume Properties
  Accessible surface: 652.89  Positive charged surface: 375.923  Negative charged surface: 276.966  Volume: 393.375
  Hydrophobic surface: 555.538  Hydrophilic surface: 97.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.