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ENAMINE-ZINC02623559

 MMsINC code: MMs01257053
Type: Ionized
Formula: C21H28N5O2S+
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)C([NH+](C)C)CC
InChI:   InChI=1/C21H27N5O2S/c1-4-18(25(2)3)20-23-24-21(26(20)14-16-9-6-5-7-10-16)29-15-19(27)22-13-17-11-8-12-28-17/h5-12,18H,4,13-15H2,1-3H3,(H,22,27)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -5.16833  SlogP: 2.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128784  Sterimol/B1: 2.33907  Sterimol/B2: 2.49562  Sterimol/B3: 6.90819
  Sterimol/B4: 9.03334  Sterimol/L: 16.9629 
 
 Surface and Volume Properties
  Accessible surface: 711.506  Positive charged surface: 457.532  Negative charged surface: 253.975  Volume: 411.875
  Hydrophobic surface: 529.378  Hydrophilic surface: 182.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01257052
ENAMINE-ZINC02623559