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RSCI-ZINC00154847

 MMsINC code: MMs03911459
Type: Neutral
Formula: C10H10N4O2S
SMILES:   S(C(C(O)=O)c1ccccc1)c1nnnn1C
InChI:   InChI=1/C10H10N4O2S/c1-14-10(11-12-13-14)17-8(9(15)16)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.282 g/mol  logS: -2.61635  SlogP: 1.5828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148556  Sterimol/B1: 2.16239  Sterimol/B2: 3.80869  Sterimol/B3: 3.85936
  Sterimol/B4: 6.26748  Sterimol/L: 13.2191 
 
 Surface and Volume Properties
  Accessible surface: 449.233  Positive charged surface: 236.23  Negative charged surface: 178.104  Volume: 218.25
  Hydrophobic surface: 304.951  Hydrophilic surface: 144.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03911460
RSCI-ZINC00154847