MMsINC Database Search


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MMsINC code: MMs02129379

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1ccc(cc1)-c1sc(-c2nc(ncc2)N)c(n1)C

InChI:

InChI=1/C14H11ClN4S/c1-8-12(11-6-7-17-14(16)19-11)20-13(18-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3272 kcal/mol

Physical Properties
Molecular Weight: 302.789 g/mol	logS: -5.57731	SlogP: 3.81112	Reactive groups: 0

Topological Properties
Globularity: 0.0032501	Sterimol/B1: 2.1868	Sterimol/B2: 2.31071	Sterimol/B3: 2.51208
Sterimol/B4: 7.03345	Sterimol/L: 17.3611

Surface and Volume Properties
Accessible surface: 515.439	Positive charged surface: 278.695	Negative charged surface: 236.744	Volume: 264.375
Hydrophobic surface: 396.358	Hydrophilic surface: 119.081

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.