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CHEMDIV-ZINC02337446

 MMsINC code: MMs00874050
Type: Neutral
Formula: C21H24N5S2+
SMILES:   s1c2c(nc1N1CN(C[NH+](C1)CCCC)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H23N5S2/c1-2-3-12-24-13-25(20-22-16-8-4-6-10-18(16)27-20)15-26(14-24)21-23-17-9-5-7-11-19(17)28-21/h4-11H,2-3,12-15H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-55.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.59 g/mol  logS: -5.79078  SlogP: 3.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288245  Sterimol/B1: 2.53719  Sterimol/B2: 2.5444  Sterimol/B3: 4.48542
  Sterimol/B4: 11.4716  Sterimol/L: 18.8476 
 
 Surface and Volume Properties
  Accessible surface: 697.777  Positive charged surface: 442.944  Negative charged surface: 254.833  Volume: 391.375
  Hydrophobic surface: 612.747  Hydrophilic surface: 85.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00874051
CHEMDIV-ZINC02337446