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OAKWOOD-ZINC04294320

 MMsINC code: MMs02551888
Type: Neutral
Formula: C15H19N3O2S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCCC(O)=O)C
InChI:   InChI=1/C15H19N3O2S/c1-9-4-5-10-11(7-9)21-15-13(10)14(17-8-18-15)16-6-2-3-12(19)20/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.34395  SlogP: 3.09274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273087  Sterimol/B1: 2.45557  Sterimol/B2: 2.80653  Sterimol/B3: 3.09219
  Sterimol/B4: 9.04744  Sterimol/L: 15.6239 
 
 Surface and Volume Properties
  Accessible surface: 541.094  Positive charged surface: 375.126  Negative charged surface: 160.775  Volume: 283.5
  Hydrophobic surface: 339.961  Hydrophilic surface: 201.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02551889
OAKWOOD-ZINC04294320