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ENAMINE-ZINC02661722

 MMsINC code: MMs01282627
Type: Neutral
Formula: C20H23N4O3S2+
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)CSc1[nH+]c2c(n1CCOC)cccc2
InChI:   InChI=1/C20H22N4O3S2/c1-27-10-9-24-14-7-3-2-6-13(14)22-20(24)28-11-16(25)23-19-17(18(21)26)12-5-4-8-15(12)29-19/h2-3,6-7H,4-5,8-11H2,1H3,(H2,21,26)(H,23,25)/p+1

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Potential Energy
Epot(MMFF94)=41.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.561 g/mol  logS: -6.22713  SlogP: 2.74804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270279  Sterimol/B1: 2.321  Sterimol/B2: 2.46116  Sterimol/B3: 4.21577
  Sterimol/B4: 10.1506  Sterimol/L: 19.5918 
 
 Surface and Volume Properties
  Accessible surface: 716.512  Positive charged surface: 489.27  Negative charged surface: 227.242  Volume: 389.375
  Hydrophobic surface: 507.345  Hydrophilic surface: 209.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01282628
ENAMINE-ZINC02661722