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MAYBRIDGE-ZINC04300908

 MMsINC code: MMs02164135
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   S1CN2C(C1(C)C)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=S
InChI:   InChI=1/C13H13N3O3S2/c1-13(2)10-11(17)15(12(20)14(10)7-21-13)8-3-5-9(6-4-8)16(18)19/h3-6,10H,7H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -5.51513  SlogP: 2.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130778  Sterimol/B1: 2.2073  Sterimol/B2: 3.37666  Sterimol/B3: 5.35826
  Sterimol/B4: 6.04631  Sterimol/L: 14.6401 
 
 Surface and Volume Properties
  Accessible surface: 492.512  Positive charged surface: 218.204  Negative charged surface: 274.308  Volume: 272.875
  Hydrophobic surface: 247.621  Hydrophilic surface: 244.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.