MMsINC Database Search


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MMsINC code: MMs01938113

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3c(cccc3C)C(C)C)nc2nc1

InChI:

InChI=1/C18H19ClN4OS/c1-10(2)13-6-4-5-11(3)16(13)22-15(24)9-25-18-21-14-7-12(19)8-20-17(14)23-18/h4-8,10H,9H2,1-3H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7207 kcal/mol

Physical Properties
Molecular Weight: 374.896 g/mol	logS: -7.48874	SlogP: 4.77392	Reactive groups: 0

Topological Properties
Globularity: 0.057199	Sterimol/B1: 2.33667	Sterimol/B2: 3.16922	Sterimol/B3: 4.33542
Sterimol/B4: 8.16468	Sterimol/L: 19.5716

Surface and Volume Properties
Accessible surface: 632.669	Positive charged surface: 352.874	Negative charged surface: 279.795	Volume: 341.75
Hydrophobic surface: 452.499	Hydrophilic surface: 180.17

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.