MMsINC Database Search


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MMsINC code: MMs03589616

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

SCC(Cc1ccccc1)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3401 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -3.10568	SlogP: 3.21397	Reactive groups: 1

Topological Properties
Globularity: 0.120637	Sterimol/B1: 2.5224	Sterimol/B2: 3.10288	Sterimol/B3: 3.56666
Sterimol/B4: 9.57577	Sterimol/L: 12.9017

Surface and Volume Properties
Accessible surface: 493.53	Positive charged surface: 318.104	Negative charged surface: 175.426	Volume: 259.25
Hydrophobic surface: 403.506	Hydrophilic surface: 90.024

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

MMs03589617
PUBCHEM-ZINC06188324