MMsINC Database Search


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MMsINC code: MMs01026138

Type: Tautomer
Formula: C₁₉H₂₃ClN₂S

SMILES:

Clc1ccc(N2CCN(CC2)Cc2c3CCCCc3sc2)cc1

InChI:

InChI=1/C19H23ClN2S/c20-16-5-7-17(8-6-16)22-11-9-21(10-12-22)13-15-14-23-19-4-2-1-3-18(15)19/h5-8,14H,1-4,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.156 kcal/mol

Physical Properties
Molecular Weight: 346.926 g/mol	logS: -4.60377	SlogP: 4.86884	Reactive groups: 0

Topological Properties
Globularity: 0.12223	Sterimol/B1: 2.87676	Sterimol/B2: 4.41168	Sterimol/B3: 5.07791
Sterimol/B4: 5.24647	Sterimol/L: 17.0266

Surface and Volume Properties
Accessible surface: 587.571	Positive charged surface: 365.32	Negative charged surface: 222.251	Volume: 336.125
Hydrophobic surface: 569.86	Hydrophilic surface: 17.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01026137
CHEMDIV-ZINC06797669