MMsINC Database Search


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MMsINC code: MMs02803748

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S₂

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(c2ccc(N(C)C)cc2)C1=S

InChI:

InChI=1/C18H15N3O3S2/c1-19(2)13-6-8-14(9-7-13)20-17(22)16(26-18(20)25)11-12-4-3-5-15(10-12)21(23)24/h3-11H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.413 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -6.77945	SlogP: 4.0666	Reactive groups: 0

Topological Properties
Globularity: 0.0489656	Sterimol/B1: 2.72836	Sterimol/B2: 4.26009	Sterimol/B3: 4.73637
Sterimol/B4: 5.22053	Sterimol/L: 18.5779

Surface and Volume Properties
Accessible surface: 613.915	Positive charged surface: 312.875	Negative charged surface: 301.04	Volume: 336.25
Hydrophobic surface: 412.048	Hydrophilic surface: 201.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.