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SIAL-ZINC04556557

 MMsINC code: MMs03922665
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1CC2N=C(NC2C1CCCCC(O)=O)N
InChI:   InChI=1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=9.75032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -1.57772  SlogP: 0.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066766  Sterimol/B1: 2.50611  Sterimol/B2: 2.55733  Sterimol/B3: 4.43196
  Sterimol/B4: 6.56275  Sterimol/L: 14.2752 
 
 Surface and Volume Properties
  Accessible surface: 459.647  Positive charged surface: 339.785  Negative charged surface: 119.862  Volume: 224.75
  Hydrophobic surface: 220.217  Hydrophilic surface: 239.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03922666
SIAL-ZINC04556557