MMsINC Database Search


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MMsINC code: MMs01866503

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S₂

SMILES:

S1\C(=C/c2ccc(OC)cc2OC)\C(=O)N(NC(=O)c2cccnc2)C1=S

InChI:

InChI=1/C18H15N3O4S2/c1-24-13-6-5-11(14(9-13)25-2)8-15-17(23)21(18(26)27-15)20-16(22)12-4-3-7-19-10-12/h3-10H,1-2H3,(H,20,22)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.576 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -5.13296	SlogP: 2.645	Reactive groups: 0

Topological Properties
Globularity: 0.0277476	Sterimol/B1: 2.99287	Sterimol/B2: 3.56019	Sterimol/B3: 3.62241
Sterimol/B4: 8.47705	Sterimol/L: 20.0458

Surface and Volume Properties
Accessible surface: 634.938	Positive charged surface: 385.022	Negative charged surface: 249.916	Volume: 345.125
Hydrophobic surface: 437.691	Hydrophilic surface: 197.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.