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CHEMDIV-ZINC02441689

 MMsINC code: MMs00875669
Type: Neutral
Formula: C20H22N5S2+
SMILES:   s1c2c(nc1N1CN(C[NH+](C1)CCC)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C20H21N5S2/c1-2-11-23-12-24(19-21-15-7-3-5-9-17(15)26-19)14-25(13-23)20-22-16-8-4-6-10-18(16)27-20/h3-10H,2,11-14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-55.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.563 g/mol  logS: -5.27556  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241036  Sterimol/B1: 2.00144  Sterimol/B2: 2.49025  Sterimol/B3: 4.10669
  Sterimol/B4: 11.0474  Sterimol/L: 19.0282 
 
 Surface and Volume Properties
  Accessible surface: 666.075  Positive charged surface: 412.985  Negative charged surface: 253.091  Volume: 370.5
  Hydrophobic surface: 581.021  Hydrophilic surface: 85.054
 
 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


MMs00875670
CHEMDIV-ZINC02441689