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MMsINC code: MMs02212867

Type: Tautomer
Formula: C₁₆H₂₁N₃S

SMILES:

S=C1N2CC(N(Cc3c2c(N1)ccc3)CC=C(C)C)C

InChI:

InChI=1/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0358 kcal/mol

Physical Properties
Molecular Weight: 287.431 g/mol	logS: -4.45867	SlogP: 3.6401	Reactive groups: 0

Topological Properties
Globularity: 0.207853	Sterimol/B1: 2.42723	Sterimol/B2: 3.09952	Sterimol/B3: 4.70125
Sterimol/B4: 8.47865	Sterimol/L: 12.7737

Surface and Volume Properties
Accessible surface: 506.021	Positive charged surface: 321.383	Negative charged surface: 184.639	Volume: 289.75
Hydrophobic surface: 372.31	Hydrophilic surface: 133.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02212866
NCID-ZINC00004479