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ENAMINE-ZINC03185642

 MMsINC code: MMs01299295
Type: Tautomer
Formula: C10H15N3S
SMILES:   s1cc(nc1NC1=NCCCCC1)C
InChI:   InChI=1/C10H15N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=30.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.317 g/mol  logS: -2.10257  SlogP: 2.83592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594455  Sterimol/B1: 2.66559  Sterimol/B2: 3.31399  Sterimol/B3: 3.52265
  Sterimol/B4: 4.33413  Sterimol/L: 13.0851 
 
 Surface and Volume Properties
  Accessible surface: 424.167  Positive charged surface: 295.549  Negative charged surface: 128.619  Volume: 204.125
  Hydrophobic surface: 368.815  Hydrophilic surface: 55.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01299294
ENAMINE-ZINC03185642