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ENAMINE-ZINC03539105

 MMsINC code: MMs01497914
Type: Neutral
Formula: C23H29N4O3S2+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2cc(ccc2C)C)CC1
InChI:   InChI=1/C23H28N4O3S2/c1-15-7-8-16(2)19(13-15)32(29,30)27-11-9-26(10-12-27)14-20-24-22(28)21-17-5-3-4-6-18(17)31-23(21)25-20/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,24,25,28)/p+1

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Potential Energy
Epot(MMFF94)=65.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.642 g/mol  logS: -5.6099  SlogP: 1.60648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630803  Sterimol/B1: 1.969  Sterimol/B2: 3.50854  Sterimol/B3: 5.033
  Sterimol/B4: 9.03778  Sterimol/L: 19.2834 
 
 Surface and Volume Properties
  Accessible surface: 741.696  Positive charged surface: 497.263  Negative charged surface: 244.434  Volume: 434.5
  Hydrophobic surface: 598.558  Hydrophilic surface: 143.138
 
 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: 0
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Ions/Tautomers related molecules


MMs01497915
ENAMINE-ZINC03539105