MMsINC Database Search


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MMsINC code: MMs01107161

Type: Neutral
Formula: C₂₂H₁₇ClN₄O₂S

SMILES:

Clc1cc(ccc1C(=O)NC(=S)Nc1ccc(cc1C)-c1oc2cccnc2n1)C

InChI:

InChI=1/C22H17ClN4O2S/c1-12-5-7-15(16(23)10-12)20(28)27-22(30)25-17-8-6-14(11-13(17)2)21-26-19-18(29-21)4-3-9-24-19/h3-11H,1-2H3,(H2,25,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.304 kcal/mol

Physical Properties
Molecular Weight: 436.923 g/mol	logS: -9.95419	SlogP: 5.28684	Reactive groups: 0

Topological Properties
Globularity: 0.0114493	Sterimol/B1: 2.48289	Sterimol/B2: 3.87289	Sterimol/B3: 4.92085
Sterimol/B4: 5.27564	Sterimol/L: 23.1077

Surface and Volume Properties
Accessible surface: 696.944	Positive charged surface: 377.435	Negative charged surface: 319.508	Volume: 386.125
Hydrophobic surface: 545.731	Hydrophilic surface: 151.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.