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ENAMINE-ZINC01772327

 MMsINC code: MMs01244110
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   s1cc(c2c1N=C(SCC(=O)NC(=O)N)N(CC=C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H18N4O3S2/c1-3-8-23-17(25)15-13(12-6-4-11(2)5-7-12)9-27-16(15)22-19(23)28-10-14(24)21-18(20)26/h3-7,9H,1,8,10H2,2H3,(H3,20,21,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -7.00193  SlogP: 3.28092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215301  Sterimol/B1: 2.77089  Sterimol/B2: 3.11073  Sterimol/B3: 5.82026
  Sterimol/B4: 5.83824  Sterimol/L: 20.6571 
 
 Surface and Volume Properties
  Accessible surface: 666.335  Positive charged surface: 378.576  Negative charged surface: 287.759  Volume: 367
  Hydrophobic surface: 406.357  Hydrophilic surface: 259.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.