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PUBCHEM-ZINC06072778

 MMsINC code: MMs03525602
Type: Ionized
Formula: C27H32N5O2S+
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ccccc1)c1ccc(
cc1)C
InChI:   InChI=1/C27H31N5O2S/c1-21-8-11-24(12-9-21)35(33,34)29-22-10-13-26-25(20-22)28-27(30(26)2)14-15-31-16-18-32(19-17-31)23-6-4-3-5-7-23/h3-13,20,29H,14-19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.652 g/mol  logS: -5.44529  SlogP: 2.98929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059796  Sterimol/B1: 2.25236  Sterimol/B2: 2.60682  Sterimol/B3: 6.53553
  Sterimol/B4: 9.43543  Sterimol/L: 22.1575 
 
 Surface and Volume Properties
  Accessible surface: 822.108  Positive charged surface: 546.547  Negative charged surface: 275.561  Volume: 481.125
  Hydrophobic surface: 686.812  Hydrophilic surface: 135.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs03525601
PUBCHEM-ZINC06072778