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PUBCHEM-ZINC06591108

 MMsINC code: MMs03810193
Type: Ionized
Formula: C17H31N4OS2+
SMILES:   s1cc(nc1C(N)CCSC)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C17H30N4OS2/c1-16(2)8-11(9-17(3,4)21-16)19-14(22)13-10-24-15(20-13)12(18)6-7-23-5/h10-12,21H,6-9,18H2,1-5H3,(H,19,22)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.594 g/mol  logS: -2.84772  SlogP: 2.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678618  Sterimol/B1: 2.18357  Sterimol/B2: 3.70535  Sterimol/B3: 6.1756
  Sterimol/B4: 7.0995  Sterimol/L: 19.171 
 
 Surface and Volume Properties
  Accessible surface: 669.974  Positive charged surface: 438.472  Negative charged surface: 231.502  Volume: 373.375
  Hydrophobic surface: 457.001  Hydrophilic surface: 212.973
 
 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:


MMs03810192
PUBCHEM-ZINC06591108