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NCID-ZINC01568060

 MMsINC code: MMs02229008
Type: Neutral
Formula: C19H26N4S2+2
SMILES:   S(CCCCCSc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C19H24N4S2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2

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Potential Energy
Epot(MMFF94)=34.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.577 g/mol  logS: -6.68431  SlogP: 0.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206395  Sterimol/B1: 3.07679  Sterimol/B2: 3.3038  Sterimol/B3: 3.59432
  Sterimol/B4: 6.29956  Sterimol/L: 23.5746 
 
 Surface and Volume Properties
  Accessible surface: 721.235  Positive charged surface: 486.99  Negative charged surface: 234.245  Volume: 375.875
  Hydrophobic surface: 404.966  Hydrophilic surface: 316.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs02229009
NCID-ZINC01568060