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CHEMDIV-ZINC06810771

 MMsINC code: MMs01038456
Type: Neutral
Formula: C11H16N2O3S
SMILES:   s1ccnc1NC(=O)CCC(C(C)C)C(O)=O
InChI:   InChI=1/C11H16N2O3S/c1-7(2)8(10(15)16)3-4-9(14)13-11-12-5-6-17-11/h5-8H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.252  SlogP: 2.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037938  Sterimol/B1: 2.67164  Sterimol/B2: 3.17441  Sterimol/B3: 3.99655
  Sterimol/B4: 4.70805  Sterimol/L: 15.5647 
 
 Surface and Volume Properties
  Accessible surface: 474.805  Positive charged surface: 307.1  Negative charged surface: 167.705  Volume: 233.25
  Hydrophobic surface: 285.838  Hydrophilic surface: 188.967
 
 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


MMs01038457
CHEMDIV-ZINC06810771