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ENAMINE-ZINC03539325

 MMsINC code: MMs01498290
Type: Neutral
Formula: C23H29N4O3S2+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2cc(C)c(cc2)C)C
C1
InChI:   InChI=1/C23H28N4O3S2/c1-15-7-8-17(13-16(15)2)32(29,30)27-11-9-26(10-12-27)14-20-24-22(28)21-18-5-3-4-6-19(18)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)=66.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.642 g/mol  logS: -5.92335  SlogP: 1.60648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754893  Sterimol/B1: 2.16399  Sterimol/B2: 3.6963  Sterimol/B3: 5.14852
  Sterimol/B4: 8.40756  Sterimol/L: 18.864 
 
 Surface and Volume Properties
  Accessible surface: 730.556  Positive charged surface: 489.492  Negative charged surface: 241.064  Volume: 437.25
  Hydrophobic surface: 575.276  Hydrophilic surface: 155.28
 
 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


MMs01498291
ENAMINE-ZINC03539325