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OTAVA-ZINC05374015

 MMsINC code: MMs02594171
Type: Neutral
Formula: C14H15N3O4S2
SMILES:   S1\C(=C\c2ccn(c2)C)\C(=O)N(C(CCC(=O)N)C(O)=O)C1=S
InChI:   InChI=1/C14H15N3O4S2/c1-16-5-4-8(7-16)6-10-12(19)17(14(22)23-10)9(13(20)21)2-3-11(15)18/h4-7,9H,2-3H2,1H3,(H2,15,18)(H,20,21)/b10-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=67.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.423 g/mol  logS: -2.93327  SlogP: 1.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139262  Sterimol/B1: 2.79815  Sterimol/B2: 4.67228  Sterimol/B3: 6.02638
  Sterimol/B4: 6.05368  Sterimol/L: 14.8212 
 
 Surface and Volume Properties
  Accessible surface: 563.453  Positive charged surface: 314.241  Negative charged surface: 249.212  Volume: 302.125
  Hydrophobic surface: 233.206  Hydrophilic surface: 330.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02594172
OTAVA-ZINC05374015