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MAYBRIDGE-ZINC04324111

 MMsINC code: MMs02166331
Type: Neutral
Formula: C12H17N3O3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CN1CCNCC1
InChI:   InChI=1/C12H17N3O3S/c1-18-12(17)9-2-7-19-11(9)14-10(16)8-15-5-3-13-4-6-15/h2,7,13H,3-6,8H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.74738  SlogP: 0.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322016  Sterimol/B1: 2.12789  Sterimol/B2: 2.9429  Sterimol/B3: 3.37021
  Sterimol/B4: 7.50534  Sterimol/L: 16.043 
 
 Surface and Volume Properties
  Accessible surface: 514.108  Positive charged surface: 389.306  Negative charged surface: 124.802  Volume: 255.5
  Hydrophobic surface: 417.973  Hydrophilic surface: 96.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02166332
MAYBRIDGE-ZINC04324111