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PUBCHEM-ZINC00326696

 MMsINC code: MMs02655204
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CC
InChI:   InChI=1/C15H23N3O2S/c1-2-18(11-13(19)17-15-16-9-10-21-15)14(20)8-7-12-5-3-4-6-12/h9-10,12H,2-8,11H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=49.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -4.13532  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495989  Sterimol/B1: 2.16601  Sterimol/B2: 2.9641  Sterimol/B3: 3.85065
  Sterimol/B4: 7.89748  Sterimol/L: 17.8419 
 
 Surface and Volume Properties
  Accessible surface: 581.093  Positive charged surface: 412.056  Negative charged surface: 169.037  Volume: 303.625
  Hydrophobic surface: 458.663  Hydrophilic surface: 122.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.