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ENAMINE-ZINC03571997

 MMsINC code: MMs01514236
Type: Neutral
Formula: C20H23N4O3S2+
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChI:   InChI=1/C20H22N4O3S2/c25-19-18-15-7-4-8-16(15)28-20(18)22-17(21-19)13-23-9-11-24(12-10-23)29(26,27)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,21,22,25)/p+1

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Potential Energy
Epot(MMFF94)=76.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.561 g/mol  logS: -4.46029  SlogP: 0.59954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071085  Sterimol/B1: 2.55295  Sterimol/B2: 3.57594  Sterimol/B3: 4.85718
  Sterimol/B4: 6.85015  Sterimol/L: 17.8688 
 
 Surface and Volume Properties
  Accessible surface: 652.847  Positive charged surface: 427.003  Negative charged surface: 225.844  Volume: 383.125
  Hydrophobic surface: 495.838  Hydrophilic surface: 157.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01514237
ENAMINE-ZINC03571997