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MMsINC code: MMs01676137

Type: Neutral
Formula: C₁₉H₂₁ClN₄OS

SMILES:

Clc1sc(cc1)CN1CCN(CC1)C(C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H21ClN4OS/c1-13(18-21-16-5-3-2-4-15(16)19(25)22-18)24-10-8-23(9-11-24)12-14-6-7-17(20)26-14/h2-7,13H,8-12H2,1H3,(H,21,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.777 kcal/mol

Physical Properties
Molecular Weight: 388.923 g/mol	logS: -5.0834	SlogP: 3.6476	Reactive groups: 0

Topological Properties
Globularity: 0.0501521	Sterimol/B1: 2.27722	Sterimol/B2: 3.08259	Sterimol/B3: 4.03802
Sterimol/B4: 8.00321	Sterimol/L: 19.2859

Surface and Volume Properties
Accessible surface: 623.021	Positive charged surface: 349.611	Negative charged surface: 273.41	Volume: 353
Hydrophobic surface: 524.949	Hydrophilic surface: 98.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01676139
ENAMINE-ZINC06578383