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PUBCHEM-ZINC06364601

 MMsINC code: MMs03688695
Type: Ionized
Formula: C18H33N4OS+
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C18H32N4OS/c1-11(2)7-13(19)16-21-14(10-24-16)15(23)20-12-8-17(3,4)22-18(5,6)9-12/h10-13,22H,7-9,19H2,1-6H3,(H,20,23)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.555 g/mol  logS: -3.21349  SlogP: 2.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752897  Sterimol/B1: 3.13131  Sterimol/B2: 3.99437  Sterimol/B3: 4.38083
  Sterimol/B4: 7.61239  Sterimol/L: 17.7198 
 
 Surface and Volume Properties
  Accessible surface: 657.743  Positive charged surface: 454.632  Negative charged surface: 203.111  Volume: 369
  Hydrophobic surface: 449.242  Hydrophilic surface: 208.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03688694
PUBCHEM-ZINC06364601