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KEYORGANICS-ZINC04002511

 MMsINC code: MMs02115152
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1(=O)(=O)CCN(CC1)CCCn1ccnc1
InChI:   InChI=1/C10H17N3O2S/c14-16(15)8-6-12(7-9-16)3-1-4-13-5-2-11-10-13/h2,5,10H,1,3-4,6-9H2

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Potential Energy
Epot(MMFF94)=11.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -0.24278  SlogP: 0.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948687  Sterimol/B1: 2.3527  Sterimol/B2: 3.56992  Sterimol/B3: 4.25185
  Sterimol/B4: 4.42201  Sterimol/L: 14.2657 
 
 Surface and Volume Properties
  Accessible surface: 456.157  Positive charged surface: 330.505  Negative charged surface: 125.652  Volume: 224.125
  Hydrophobic surface: 345.493  Hydrophilic surface: 110.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02115153
KEYORGANICS-ZINC04002511