MMsINC Database Search


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MMsINC code: MMs03364548

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂OS

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCSCCCl)c2cc1

InChI:

InChI=1/C19H20Cl2N2OS/c1-24-14-4-6-17-16(12-14)19(22-8-2-9-25-10-7-20)15-5-3-13(21)11-18(15)23-17/h3-6,11-12H,2,7-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.289 kcal/mol

Physical Properties
Molecular Weight: 395.354 g/mol	logS: -6.36016	SlogP: 5.824	Reactive groups: 1

Topological Properties
Globularity: 0.0438275	Sterimol/B1: 2.46628	Sterimol/B2: 3.1229	Sterimol/B3: 3.66665
Sterimol/B4: 13.2343	Sterimol/L: 17.4977

Surface and Volume Properties
Accessible surface: 671.732	Positive charged surface: 372.478	Negative charged surface: 289.186	Volume: 358.5
Hydrophobic surface: 510.924	Hydrophilic surface: 160.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.