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COMGENEX-ZINC04592024

 MMsINC code: MMs01151091
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(C)C)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O2S/c1-10(2)14(19-15(23)11(3)4)16(24)20-18-22-21-17(25-18)13-8-6-12(5)7-9-13/h6-11,14H,1-5H3,(H,19,23)(H,20,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -5.99898  SlogP: 3.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285025  Sterimol/B1: 3.12039  Sterimol/B2: 3.46646  Sterimol/B3: 4.70139
  Sterimol/B4: 6.08593  Sterimol/L: 20.22 
 
 Surface and Volume Properties
  Accessible surface: 650.354  Positive charged surface: 382.075  Negative charged surface: 268.279  Volume: 349.625
  Hydrophobic surface: 466.868  Hydrophilic surface: 183.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.