MMsINC Database Search


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MMsINC code: MMs00629798

Type: Neutral
Formula: C₁₇H₂₄ClN₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)NC2CCCC2)c(cc1)C

InChI:

InChI=1/C17H24ClN3S/c1-13-6-7-14(18)12-16(13)20-8-10-21(11-9-20)17(22)19-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.938 kcal/mol

Physical Properties
Molecular Weight: 337.919 g/mol	logS: -4.67319	SlogP: 3.58752	Reactive groups: 0

Topological Properties
Globularity: 0.0891126	Sterimol/B1: 2.47118	Sterimol/B2: 2.5761	Sterimol/B3: 5.69977
Sterimol/B4: 7.75435	Sterimol/L: 16.1989

Surface and Volume Properties
Accessible surface: 584.484	Positive charged surface: 363.719	Negative charged surface: 220.764	Volume: 327.375
Hydrophobic surface: 518.643	Hydrophilic surface: 65.841

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.