MMsINC Database Search


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MMsINC code: MMs02958102

Type: Neutral
Formula: C₁₄H₁₉N₃OS

SMILES:

S=C(N(CC(O)c1c2c([nH]c1)cccc2)C)NCC

InChI:

InChI=1/C14H19N3OS/c1-3-15-14(19)17(2)9-13(18)11-8-16-12-7-5-4-6-10(11)12/h4-8,13,16,18H,3,9H2,1-2H3,(H,15,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0562 kcal/mol

Physical Properties
Molecular Weight: 277.392 g/mol	logS: -3.13439	SlogP: 2.123	Reactive groups: 0

Topological Properties
Globularity: 0.0300905	Sterimol/B1: 2.79034	Sterimol/B2: 3.14133	Sterimol/B3: 3.86916
Sterimol/B4: 5.74373	Sterimol/L: 15.4337

Surface and Volume Properties
Accessible surface: 510.73	Positive charged surface: 327.443	Negative charged surface: 177.907	Volume: 274.75
Hydrophobic surface: 361.889	Hydrophilic surface: 148.841

Pharmacophoric Properties
Hydrogen bond donors: 3	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.