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PUBCHEM-ZINC05606919

 MMsINC code: MMs03323214
Type: Neutral
Formula: C15H19N5O3S
SMILES:   S(=O)(=O)(N)c1[nH]c(cn1)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C15H19N5O3S/c16-24(22,23)15-17-10-13(18-15)14(21)20-8-6-19(7-9-20)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,17,18)(H2,16,22,23)

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Potential Energy
Epot(MMFF94)=78.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.415 g/mol  logS: -2.82514  SlogP: 0.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444737  Sterimol/B1: 2.74108  Sterimol/B2: 3.80509  Sterimol/B3: 4.20854
  Sterimol/B4: 4.98876  Sterimol/L: 18.2975 
 
 Surface and Volume Properties
  Accessible surface: 580.049  Positive charged surface: 373.374  Negative charged surface: 206.676  Volume: 306.375
  Hydrophobic surface: 371.325  Hydrophilic surface: 208.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03323215
PUBCHEM-ZINC05606919