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PUBCHEM-ZINC02350671

 MMsINC code: MMs02885514
Type: Neutral
Formula: C12H15N3O3S
SMILES:   S=C(Nc1ccccc1)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C12H15N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=70.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -3.00292  SlogP: 0.6917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397831  Sterimol/B1: 3.24709  Sterimol/B2: 3.30662  Sterimol/B3: 4.04741
  Sterimol/B4: 6.19318  Sterimol/L: 15.1448 
 
 Surface and Volume Properties
  Accessible surface: 508.459  Positive charged surface: 297.73  Negative charged surface: 210.729  Volume: 253.25
  Hydrophobic surface: 240.824  Hydrophilic surface: 267.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02885515
PUBCHEM-ZINC02350671