MMsINC Database Search


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MMsINC code: MMs02712193

Type: Neutral
Formula: C₁₇H₂₀ClN₃OS

SMILES:

Clc1cc(N2CCN(CC2)C(=S)NCc2occc2)c(cc1)C

InChI:

InChI=1/C17H20ClN3OS/c1-13-4-5-14(18)11-16(13)20-6-8-21(9-7-20)17(23)19-12-15-3-2-10-22-15/h2-5,10-11H,6-9,12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.595 kcal/mol

Physical Properties
Molecular Weight: 349.886 g/mol	logS: -5.23674	SlogP: 3.70452	Reactive groups: 0

Topological Properties
Globularity: 0.103887	Sterimol/B1: 2.37922	Sterimol/B2: 3.70407	Sterimol/B3: 6.05187
Sterimol/B4: 6.49718	Sterimol/L: 16.6929

Surface and Volume Properties
Accessible surface: 602.456	Positive charged surface: 321.102	Negative charged surface: 281.354	Volume: 328.375
Hydrophobic surface: 509.246	Hydrophilic surface: 93.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.