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MMsINC code: MMs01015568

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS

SMILES:

Clc1cc(NC(=O)C(Sc2[nH]c3c(n2)cncc3)CC)c(cc1)C

InChI:

InChI=1/C17H17ClN4OS/c1-3-15(16(23)20-13-8-11(18)5-4-10(13)2)24-17-21-12-6-7-19-9-14(12)22-17/h4-9,15H,3H2,1-2H3,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1064 kcal/mol

Physical Properties
Molecular Weight: 360.869 g/mol	logS: -5.58975	SlogP: 4.42912	Reactive groups: 0

Topological Properties
Globularity: 0.136392	Sterimol/B1: 2.35517	Sterimol/B2: 3.75465	Sterimol/B3: 4.79599
Sterimol/B4: 10.6078	Sterimol/L: 14.121

Surface and Volume Properties
Accessible surface: 598.788	Positive charged surface: 347.456	Negative charged surface: 251.332	Volume: 323.5
Hydrophobic surface: 469.922	Hydrophilic surface: 128.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01015569
CHEMDIV-ZINC06752372