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PUBCHEM-ZINC03869712

 MMsINC code: MMs03078837
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)N
InChI:   InChI=1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -1.65968  SlogP: 0.1975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435493  Sterimol/B1: 2.2691  Sterimol/B2: 2.64932  Sterimol/B3: 3.20267
  Sterimol/B4: 6.15717  Sterimol/L: 15.2869 
 
 Surface and Volume Properties
  Accessible surface: 460.58  Positive charged surface: 330.171  Negative charged surface: 130.409  Volume: 221.375
  Hydrophobic surface: 201.317  Hydrophilic surface: 259.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.