MMsINC Database Search


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MMsINC code: MMs01690872

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S(C(C(=O)N(C)C)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H19N3OS/c1-12-9-10-14-15(11-12)20-18(19-14)23-16(17(22)21(2)3)13-7-5-4-6-8-13/h4-11,16H,1-3H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6567 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.73612	SlogP: 3.88842	Reactive groups: 0

Topological Properties
Globularity: 0.0825306	Sterimol/B1: 3.28708	Sterimol/B2: 4.00193	Sterimol/B3: 4.72639
Sterimol/B4: 5.96447	Sterimol/L: 16.8047

Surface and Volume Properties
Accessible surface: 564.857	Positive charged surface: 364.03	Negative charged surface: 200.827	Volume: 315.875
Hydrophobic surface: 478.329	Hydrophilic surface: 86.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.