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CHEMBRIDGE-ZINC03005585

 MMsINC code: MMs00751982
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H17N3O2S/c1-10(2)12-5-3-11(4-6-12)9-17-13(19)14(20)18-15-16-7-8-21-15/h3-8,10H,9H2,1-2H3,(H,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=54.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.50317  SlogP: 2.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379155  Sterimol/B1: 3.19955  Sterimol/B2: 4.22735  Sterimol/B3: 4.24987
  Sterimol/B4: 4.56172  Sterimol/L: 19.0404 
 
 Surface and Volume Properties
  Accessible surface: 565.037  Positive charged surface: 347.173  Negative charged surface: 217.864  Volume: 284.25
  Hydrophobic surface: 391.227  Hydrophilic surface: 173.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.