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PUBCHEM-ZINC06476858

 MMsINC code: MMs03756427
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)CC1OCCC1
InChI:   InChI=1/C21H21N3O3S/c25-19(23-21-22-9-11-28-21)14-24(13-18-6-3-10-27-18)20(26)17-8-7-15-4-1-2-5-16(15)12-17/h1-2,4-5,7-9,11-12,18H,3,6,10,13-14H2,(H,22,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=114.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.46572  SlogP: 3.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891593  Sterimol/B1: 3.53522  Sterimol/B2: 3.60444  Sterimol/B3: 4.51285
  Sterimol/B4: 11.3069  Sterimol/L: 15.8962 
 
 Surface and Volume Properties
  Accessible surface: 652.452  Positive charged surface: 405.46  Negative charged surface: 236.157  Volume: 367.25
  Hydrophobic surface: 559.624  Hydrophilic surface: 92.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.