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IFLAB-ZINC04248535

 MMsINC code: MMs02029177
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S1C=Cn2cc(nc12)CCNC(=O)CCC(O)=O
InChI:   InChI=1/C11H13N3O3S/c15-9(1-2-10(16)17)12-4-3-8-7-14-5-6-18-11(14)13-8/h5-7H,1-4H2,(H,12,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=28.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -1.2189  SlogP: 0.94047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233012  Sterimol/B1: 2.1762  Sterimol/B2: 3.3469  Sterimol/B3: 3.67059
  Sterimol/B4: 4.14388  Sterimol/L: 18.5546 
 
 Surface and Volume Properties
  Accessible surface: 506.11  Positive charged surface: 294.879  Negative charged surface: 211.232  Volume: 235.875
  Hydrophobic surface: 311.421  Hydrophilic surface: 194.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02029178
IFLAB-ZINC04248535