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CHEMDIV-ZINC07006058

 MMsINC code: MMs01071212
Type: Neutral
Formula: C18H26N6O2S
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCCN1CCOCC1)N1CCCC1
InChI:   InChI=1/C18H26N6O2S/c25-16(19-6-4-7-22-11-13-26-14-12-22)15-5-3-10-24(15)18-21-20-17(27-18)23-8-1-2-9-23/h3,5,10H,1-2,4,6-9,11-14H2,(H,19,25)

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Potential Energy
Epot(MMFF94)=120.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.512 g/mol  logS: -3.2559  SlogP: 1.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217043  Sterimol/B1: 2.56128  Sterimol/B2: 2.91927  Sterimol/B3: 3.55654
  Sterimol/B4: 9.88298  Sterimol/L: 20.3209 
 
 Surface and Volume Properties
  Accessible surface: 683.076  Positive charged surface: 506.835  Negative charged surface: 176.24  Volume: 363.875
  Hydrophobic surface: 554.249  Hydrophilic surface: 128.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01071213
CHEMDIV-ZINC07006058