MMsINC Database Search


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MMsINC code: MMs02626772

Type: Neutral
Formula: C₁₁H₁₁ClN₄S

SMILES:

Clc1nc(SCc2nccc(c2)C)nc(N)c1

InChI:

InChI=1/C11H11ClN4S/c1-7-2-3-14-8(4-7)6-17-11-15-9(12)5-10(13)16-11/h2-5H,6H2,1H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.02406 kcal/mol

Physical Properties
Molecular Weight: 266.756 g/mol	logS: -4.12517	SlogP: 2.97432	Reactive groups: 0

Topological Properties
Globularity: 0.0749473	Sterimol/B1: 2.4069	Sterimol/B2: 3.94493	Sterimol/B3: 4.29822
Sterimol/B4: 5.44677	Sterimol/L: 14.8972

Surface and Volume Properties
Accessible surface: 491.571	Positive charged surface: 274.542	Negative charged surface: 217.028	Volume: 237.125
Hydrophobic surface: 327.085	Hydrophilic surface: 164.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.