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MAYBRIDGE-ZINC04322520

 MMsINC code: MMs02165593
Type: Neutral
Formula: C14H24N8S2+2
SMILES:   S=C(NC(=[NH2+])NCc1cc(C)c(cc1C)CNC(=[NH2+])NC(=S)N)N
InChI:   InChI=1/C14H22N8S2/c1-7-3-10(6-20-12(16)22-14(18)24)8(2)4-9(7)5-19-11(15)21-13(17)23/h3-4H,5-6H2,1-2H3,(H5,15,17,19,21,23)(H5,16,18,20,22,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-162.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.534 g/mol  logS: -5.43598  SlogP: -3.08796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820163  Sterimol/B1: 2.36677  Sterimol/B2: 2.45727  Sterimol/B3: 6.14573
  Sterimol/B4: 6.61818  Sterimol/L: 20.8805 
 
 Surface and Volume Properties
  Accessible surface: 657.376  Positive charged surface: 407.343  Negative charged surface: 250.034  Volume: 347.125
  Hydrophobic surface: 228.857  Hydrophilic surface: 428.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02165594
MAYBRIDGE-ZINC04322520