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CHEMDIV-ZINC02486837

 MMsINC code: MMs00880701
Type: Neutral
Formula: C15H18N4O3S2
SMILES:   s1c(cnc1NC(=O)CSc1nc(cc(n1)C)C)CC(OCC)=O
InChI:   InChI=1/C15H18N4O3S2/c1-4-22-13(21)6-11-7-16-14(24-11)19-12(20)8-23-15-17-9(2)5-10(3)18-15/h5,7H,4,6,8H2,1-3H3,(H,16,19,20)

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Potential Energy
Epot(MMFF94)=39.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.466 g/mol  logS: -4.92879  SlogP: 2.38631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255087  Sterimol/B1: 2.46878  Sterimol/B2: 4.32629  Sterimol/B3: 4.51628
  Sterimol/B4: 4.64764  Sterimol/L: 22.0599 
 
 Surface and Volume Properties
  Accessible surface: 661.728  Positive charged surface: 430.492  Negative charged surface: 231.236  Volume: 327.125
  Hydrophobic surface: 472.553  Hydrophilic surface: 189.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.