MMsINC Database Search


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MMsINC code: MMs02260354

Type: Neutral
Formula: C₁₄H₁₅N₃S₂

SMILES:

S(C(=S)C(CNc1ncccn1)c1ccccc1)C

InChI:

InChI=1/C14H15N3S2/c1-19-13(18)12(11-6-3-2-4-7-11)10-17-14-15-8-5-9-16-14/h2-9,12H,10H2,1H3,(H,15,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.694 kcal/mol

Physical Properties
Molecular Weight: 289.427 g/mol	logS: -5.02234	SlogP: 3.3627	Reactive groups: 0

Topological Properties
Globularity: 0.137027	Sterimol/B1: 1.99558	Sterimol/B2: 3.23881	Sterimol/B3: 4.9631
Sterimol/B4: 7.88578	Sterimol/L: 14.4473

Surface and Volume Properties
Accessible surface: 524.553	Positive charged surface: 313.424	Negative charged surface: 211.129	Volume: 273.25
Hydrophobic surface: 407.648	Hydrophilic surface: 116.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.