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PUBCHEM-ZINC05352823

 MMsINC code: MMs03245949
Type: Neutral
Formula: C7H17N3S
SMILES:   S(CCNC(C)(C)C)C(N)=N
InChI:   InChI=1/C7H17N3S/c1-7(2,3)10-4-5-11-6(8)9/h10H,4-5H2,1-3H3,(H3,8,9)

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Potential Energy
Epot(MMFF94)=-1.43595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.3 g/mol  logS: -1.86627  SlogP: 1.00117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883876  Sterimol/B1: 2.2647  Sterimol/B2: 2.44228  Sterimol/B3: 4.31042
  Sterimol/B4: 4.77607  Sterimol/L: 13.3723 
 
 Surface and Volume Properties
  Accessible surface: 402.243  Positive charged surface: 269.237  Negative charged surface: 133.006  Volume: 183.125
  Hydrophobic surface: 176.284  Hydrophilic surface: 225.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03245950
PUBCHEM-ZINC05352823