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MMsINC code: MMs01693705

Type: Neutral
Formula: C₁₉H₂₁N₄S+

SMILES:

S=C(Nc1ccccc1C)NC(C)c1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C19H20N4S/c1-14-5-3-4-6-18(14)22-19(24)21-15(2)16-7-9-17(10-8-16)23-12-11-20-13-23/h3-13,15H,1-2H3,(H2,21,22,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.008 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -5.19811	SlogP: 3.74292	Reactive groups: 0

Topological Properties
Globularity: 0.0768898	Sterimol/B1: 3.1056	Sterimol/B2: 5.44291	Sterimol/B3: 5.45466
Sterimol/B4: 6.0775	Sterimol/L: 16.6984

Surface and Volume Properties
Accessible surface: 623.196	Positive charged surface: 420.65	Negative charged surface: 202.546	Volume: 340.5
Hydrophobic surface: 429.597	Hydrophilic surface: 193.599

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

MMs01693706
ENAMINE-ZINC06653444