MMsINC Database Search


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MMsINC code: MMs01351000

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

s1cc(c2c1ncnc2N1CC(CCC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3S/c1-13-5-7-15(8-6-13)16-11-23-19-17(16)18(20-12-21-19)22-9-3-4-14(2)10-22/h5-8,11-12,14H,3-4,9-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.167 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -6.64756	SlogP: 4.90302	Reactive groups: 0

Topological Properties
Globularity: 0.231861	Sterimol/B1: 3.85546	Sterimol/B2: 4.17291	Sterimol/B3: 4.46567
Sterimol/B4: 7.3345	Sterimol/L: 12.9267

Surface and Volume Properties
Accessible surface: 524.299	Positive charged surface: 338.113	Negative charged surface: 183.15	Volume: 321.125
Hydrophobic surface: 433.092	Hydrophilic surface: 91.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.