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ENAMINE-ZINC03283751

 MMsINC code: MMs01349423
Type: Ionized
Formula: C21H25N4O2S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)c1ccccc1O
InChI:   InChI=1/C21H24N4O2S/c26-16-7-3-2-6-15(16)25-11-9-24(10-12-25)13-18-22-20(27)19-14-5-1-4-8-17(14)28-21(19)23-18/h2-3,6-7,26H,1,4-5,8-13H2,(H,22,23,27)/p+1

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Potential Energy
Epot(MMFF94)=92.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -4.62741  SlogP: 1.51094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569126  Sterimol/B1: 2.84628  Sterimol/B2: 3.62736  Sterimol/B3: 4.45832
  Sterimol/B4: 6.50597  Sterimol/L: 19.8521 
 
 Surface and Volume Properties
  Accessible surface: 654.392  Positive charged surface: 459.015  Negative charged surface: 195.377  Volume: 374.75
  Hydrophobic surface: 521.639  Hydrophilic surface: 132.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01349422
ENAMINE-ZINC03283751