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IBS-ZINC02269653

 MMsINC code: MMs01819717
Type: Neutral
Formula: C17H23N5O2S
SMILES:   S(CCOC(=O)c1ccccc1)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C17H23N5O2S/c1-4-18-15-20-16(19-12(2)3)22-17(21-15)25-11-10-24-14(23)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-31.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -6.02744  SlogP: 3.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175779  Sterimol/B1: 1.969  Sterimol/B2: 3.21726  Sterimol/B3: 3.41144
  Sterimol/B4: 9.68589  Sterimol/L: 20.0452 
 
 Surface and Volume Properties
  Accessible surface: 686.882  Positive charged surface: 454.289  Negative charged surface: 232.592  Volume: 349.875
  Hydrophobic surface: 456.71  Hydrophilic surface: 230.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.