MMsINC Database Search


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MMsINC code: MMs01053200

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

S(Cc1ccc(cc1)C=C)c1[nH+]c2ncccc2[nH]1

InChI:

InChI=1/C15H13N3S/c1-2-11-5-7-12(8-6-11)10-19-15-17-13-4-3-9-16-14(13)18-15/h2-9H,1,10H2,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1267 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -6.24684	SlogP: 3.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0125172	Sterimol/B1: 2.23694	Sterimol/B2: 3.02864	Sterimol/B3: 3.80969
Sterimol/B4: 4.38041	Sterimol/L: 18.399

Surface and Volume Properties
Accessible surface: 526.734	Positive charged surface: 322.333	Negative charged surface: 204.401	Volume: 263.125
Hydrophobic surface: 356.41	Hydrophilic surface: 170.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01053201
CHEMDIV-ZINC06877705