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CHEMDIV-ZINC06810773

 MMsINC code: MMs01038458
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1ccnc1NC(=O)CCC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H18N2O3S/c1-8(2)7-9(11(16)17)3-4-10(15)14-12-13-5-6-18-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)(H,13,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.76722  SlogP: 2.6087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712395  Sterimol/B1: 2.44645  Sterimol/B2: 2.94196  Sterimol/B3: 4.11879
  Sterimol/B4: 7.50053  Sterimol/L: 15.6674 
 
 Surface and Volume Properties
  Accessible surface: 505.215  Positive charged surface: 323.867  Negative charged surface: 181.349  Volume: 253.375
  Hydrophobic surface: 304.681  Hydrophilic surface: 200.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01038459
CHEMDIV-ZINC06810773