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PUBCHEM-ZINC00573481

 MMsINC code: MMs02707494
Type: Neutral
Formula: C13H17N3O3S
SMILES:   S=C(N1CCN(CC1)CCO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H17N3O3S/c17-10-9-14-5-7-15(8-6-14)13(20)11-1-3-12(4-2-11)16(18)19/h1-4,17H,5-10H2

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Potential Energy
Epot(MMFF94)=127.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -3.53134  SlogP: 0.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708037  Sterimol/B1: 2.78794  Sterimol/B2: 4.00333  Sterimol/B3: 4.24937
  Sterimol/B4: 5.34423  Sterimol/L: 15.9033 
 
 Surface and Volume Properties
  Accessible surface: 509.821  Positive charged surface: 301.986  Negative charged surface: 207.835  Volume: 267.75
  Hydrophobic surface: 317.29  Hydrophilic surface: 192.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02707495
PUBCHEM-ZINC00573481